2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C24H50O7P2 — CID 90814948

IUPAC2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCC(C)(CC)OP(=O)(OC(C)(CC)CCCC)C(C)(C)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C24H50O7P2/c1-11-15-17-23(9,13-3)30-32(25,31-24(10,14-4)18-16-12-2)22(7,8)29-33(26)27-19-21(5,6)20-28-33/h11-20H2,1-10H3
InChIKeyOOYQEJDLTNTCSO-UHFFFAOYSA-N
MW512.61 g/mol
LogP8.86
Rot. Bonds15

About 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 90814948) has the molecular formula C24H50O7P2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID90814948
Molecular FormulaC24H50O7P2
Molecular Weight512.61 g/mol
Exact Mass512.30
IUPAC Name2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCC(C)(CC)OP(=O)(OC(C)(CC)CCCC)C(C)(C)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C24H50O7P2/c1-11-15-17-23(9,13-3)30-32(25,31-24(10,14-4)18-16-12-2)22(7,8)29-33(26)27-19-21(5,6)20-28-33/h11-20H2,1-10H3
InChIKeyOOYQEJDLTNTCSO-UHFFFAOYSA-N
XLogP8.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
N-butyl-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-amine
CID 10489160
2-tert-butyl-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 23261978
2-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-1-ol
CID 54307418
dibutyl [cyclohexyl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl] phosphate
CID 140535407
3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
CID 141329279
disodium;2-methylhexan-2-yl phosphate
CID 172708640
2-(3-methylnonan-3-yloxymethyl)oxirane
CID 154930049
N-butyl-5,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-amine
CID 70524620
(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methanol
CID 18981617
3-methoxy-3-methyldodecane
CID 150409844
5,5-dimethyl-N-octadec-9-enyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-amine
CID 3085466

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 90814948) is 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is CCCCC(C)(CC)OP(=O)(OC(C)(CC)CCCC)C(C)(C)OP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is OOYQEJDLTNTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O7P2/c1-11-15-17-23(9,13-3)30-32(25,31-24(10,14-4)18-16-12-2)22(7,8)29-33(26)27-19-21(5,6)20-28-33/h11-20H2,1-10H3.
What are the key properties of 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 512.61 g/mol, XLogP of 8.86, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(3-methylheptan-3-yloxy)phosphoryl]propan-2-yloxy]-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 90814948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).